# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2499777'
loop_
_audit_author_name
_audit_author_address
Wang
;Qindao University
China
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 Cl4 Mn N4 O2'
_chemical_formula_sum            'C18 H26 Cl4 Mn N4 O2'
_chemical_formula_weight         527.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3089(4)
_cell_length_b                   8.6750(5)
_cell_length_c                   8.9616(7)
_cell_angle_alpha                89.030(5)
_cell_angle_beta                 70.310(6)
_cell_angle_gamma                87.782(4)
_cell_volume                     534.58(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    297.89(10)
_cell_measurement_theta_max      30.7720
_cell_measurement_theta_min      2.3380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             271
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.880
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.89(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  68.00   0.50    0.05    --   -6.64  25.00 147.00  162
  2  ω    -78.00   7.00   0.50    0.05    --   -6.64 -25.00 -16.00  170
  3  ω    -77.00 -52.00   0.50    0.05    --   -6.64 -37.00-180.00   50
  4  ω    -22.00   4.00   0.50    0.05    --   -6.64 -37.00-180.00   52
  5  ω    -19.00  32.00   0.50    0.05    --    3.52  77.00-180.00  102
  6  ω     38.00  68.00   0.50    0.05    --    3.52  77.00-180.00   60
  7  ω    -18.00  36.00   0.50    0.05    --    3.52 -99.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1001063000
_diffrn_orient_matrix_UB_12      0.0113399000
_diffrn_orient_matrix_UB_13      -0.0409535000
_diffrn_orient_matrix_UB_21      0.0112440000
_diffrn_orient_matrix_UB_22      0.0246256000
_diffrn_orient_matrix_UB_23      0.0713898000
_diffrn_orient_matrix_UB_31      0.0221222000
_diffrn_orient_matrix_UB_32      -0.0772042000
_diffrn_orient_matrix_UB_33      0.0171241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2263
_reflns_number_total             2649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.5907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B), C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C5(H5), C1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.500000 0.500000 0.02493(18) Uani 1 2 d S . P . .
Cl1 Cl 0.38837(12) 0.23337(8) 0.47546(9) 0.0338(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25257(11) 0.51783(8) 0.77651(8) 0.0321(2) Uani 1 1 d . . . . .
O1 O 0.2604(3) 0.5927(3) 0.4110(3) 0.0359(5) Uani 1 1 d . . . . .
N2 N 0.2303(4) 0.8208(3) 0.1918(3) 0.0312(5) Uani 1 1 d . . . . .
N1 N 0.2341(4) 1.1602(3) -0.1365(4) 0.0382(6) Uani 1 1 d . . . . .
C3 C 0.2370(4) 0.9331(3) 0.0831(3) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.2899(5) 0.9003(4) -0.0802(4) 0.0336(7) Uani 1 1 d . . . . .
H4 H 0.326507 0.800014 -0.115964 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1897(5) 1.0898(4) 0.1277(4) 0.0374(7) Uani 1 1 d . . . . .
H2 H 0.160729 1.118988 0.232787 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1452(5) 0.7295(4) 0.4684(4) 0.0398(8) Uani 1 1 d . . . . .
H7A H 0.153895 0.756428 0.570331 0.048 Uiso 1 1 calc R U . . .
H7B H 0.010156 0.710943 0.483159 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2875(5) 1.0145(4) -0.1852(4) 0.0368(7) Uani 1 1 d . . . . .
H5 H 0.323414 0.991494 -0.292413 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3091(5) 0.6649(3) 0.1388(4) 0.0355(7) Uani 1 1 d . . . . .
H9A H 0.449894 0.664587 0.105332 0.043 Uiso 1 1 calc R U . . .
H9B H 0.273200 0.637551 0.048100 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1870(5) 1.1974(4) 0.0155(4) 0.0402(8) Uani 1 1 d . . . . .
H1A H 0.151410 1.299159 0.046121 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2355(6) 0.5462(4) 0.2671(4) 0.0388(8) Uani 1 1 d . . . . .
H8A H 0.098679 0.531259 0.285857 0.047 Uiso 1 1 calc R U . . .
H8B H 0.305242 0.448601 0.232853 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2132(6) 0.8614(4) 0.3537(4) 0.0405(8) Uani 1 1 d . . . . .
H6A H 0.122054 0.948556 0.387943 0.049 Uiso 1 1 calc R U . . .
H6B H 0.338605 0.892613 0.355073 0.049 Uiso 1 1 calc R U . . .
H1 H 0.233(6) 1.223(5) -0.199(5) 0.043(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.5195(7) . ?
Mn1 Cl1 2.5196(7) 2_666 ?
Mn1 Cl2 2.5311(8) 2_666 ?
Mn1 Cl2 2.5311(8) . ?
Mn1 O1 2.271(2) 2_666 ?
Mn1 O1 2.271(2) . ?
O1 C7 1.426(4) . ?
O1 C8 1.428(4) . ?
N2 C3 1.356(4) . ?
N2 C9 1.471(4) . ?
N2 C6 1.462(4) . ?
N1 C5 1.344(5) . ?
N1 C1 1.330(5) . ?
N1 H1 0.78(4) . ?
C3 C4 1.412(4) . ?
C3 C2 1.421(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.364(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.508(5) . ?
C5 H5 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.502(4) . ?
C1 H1A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 Cl1 180.0 . 2_666 ?
Cl1 Mn1 Cl2 90.76(2) 2_666 . ?
Cl1 Mn1 Cl2 90.76(3) . 2_666 ?
Cl1 Mn1 Cl2 89.24(2) 2_666 2_666 ?
Cl1 Mn1 Cl2 89.24(2) . . ?
Cl2 Mn1 Cl2 180.0 . 2_666 ?
O1 Mn1 Cl1 87.47(6) 2_666 2_666 ?
O1 Mn1 Cl1 92.53(6) . 2_666 ?
O1 Mn1 Cl1 92.53(6) 2_666 . ?
O1 Mn1 Cl1 87.47(6) . . ?
O1 Mn1 Cl2 86.98(6) . . ?
O1 Mn1 Cl2 93.02(6) . 2_666 ?
O1 Mn1 Cl2 93.02(6) 2_666 . ?
O1 Mn1 Cl2 86.98(6) 2_666 2_666 ?
O1 Mn1 O1 180.0 . 2_666 ?
C7 O1 Mn1 124.3(2) . . ?
C7 O1 C8 109.5(2) . . ?
C8 O1 Mn1 124.6(2) . . ?
C3 N2 C9 119.8(3) . . ?
C3 N2 C6 120.2(3) . . ?
C6 N2 C9 116.4(2) . . ?
C5 N1 H1 119(3) . . ?
C1 N1 C5 120.8(3) . . ?
C1 N1 H1 120(3) . . ?
N2 C3 C4 121.8(3) . . ?
N2 C3 C2 121.7(3) . . ?
C4 C3 C2 116.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 C6 110.8(3) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
N2 C9 C8 112.2(3) . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
O1 C8 C9 111.2(3) . . ?
O1 C8 H8A 109.4 . . ?
O1 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C6 C7 112.4(3) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C7 C6 102.4(3) . . . . ?
Mn1 O1 C8 C9 -102.2(3) . . . . ?
O1 C7 C6 N2 51.0(4) . . . . ?
N2 C3 C4 C5 177.3(3) . . . . ?
N2 C3 C2 C1 -176.0(3) . . . . ?
N2 C9 C8 O1 -50.6(4) . . . . ?
C3 N2 C9 C8 -162.0(3) . . . . ?
C3 N2 C6 C7 161.9(3) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C2 C1 N1 -2.3(5) . . . . ?
C4 C3 C2 C1 3.5(5) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C7 O1 C8 C9 63.8(4) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
C9 N2 C3 C4 10.0(4) . . . . ?
C9 N2 C3 C2 -170.5(3) . . . . ?
C9 N2 C6 C7 -39.5(4) . . . . ?
C1 N1 C5 C4 1.8(5) . . . . ?
C8 O1 C7 C6 -63.7(4) . . . . ?
C6 N2 C3 C4 167.8(3) . . . . ?
C6 N2 C3 C2 -12.7(5) . . . . ?
C6 N2 C9 C8 39.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.626
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2499779'
loop_
_audit_author_name
_audit_author_address
Wang
;Qindao University
China
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C9 H13 N2 O)'
_chemical_formula_sum            'C18 H26 Cl4 Mn N4 O2'
_chemical_formula_weight         527.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   17.1951(12)
_cell_length_b                   17.1951(12)
_cell_length_c                   8.3920(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2481.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    422.99(19)
_cell_measurement_theta_max      30.1430
_cell_measurement_theta_min      2.3750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      422.99(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   0.50    1.50    --    3.52 -99.00   0.00   50
  2  ω    -31.00  -4.00   0.50    1.50    --   -6.80 -83.00  48.00   54
  3  ω    -28.00   5.00   0.50    1.50    --   -6.80 -93.00 156.00   66
  4  ω     -8.00  62.00   0.50    1.50    --    3.52  37.00 -60.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114422000
_diffrn_orient_matrix_UB_12      0.0229374000
_diffrn_orient_matrix_UB_13      0.0660369000
_diffrn_orient_matrix_UB_21      -0.0340134000
_diffrn_orient_matrix_UB_22      -0.0115229000
_diffrn_orient_matrix_UB_23      0.0416174000
_diffrn_orient_matrix_UB_31      0.0203646000
_diffrn_orient_matrix_UB_32      -0.0322693000
_diffrn_orient_matrix_UB_33      0.0324596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                735
_reflns_number_total             1596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1411P)²+0.1906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2445
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44374
 0.55626
2. Restrained distances
 C4-C5
 1.5 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.000000 0.250000 0.0864(8) Uani 1 4 d S TU P . .
Cl1 Cl 0.61780(11) 0.00167(16) 0.3976(3) 0.1201(10) Uani 1 1 d . U . . .
N2 N 0.6172(7) 0.250000 0.625000 0.166(8) Uani 1 2 d S TU P . .
N1 N 0.8481(9) 0.250000 0.625000 0.165(7) Uani 1 2 d S TU P . .
H1 H 0.898123 0.249999 0.625000 0.198 Uiso 1 2 calc R U P . .
C3 C 0.6924(7) 0.250000 0.625000 0.109(4) Uani 1 2 d S TU P . .
C2 C 0.7355(6) 0.3147(5) 0.657(2) 0.144(5) Uani 1 1 d . U . . .
H2 H 0.710215 0.361382 0.678979 0.173 Uiso 1 1 calc R U . . .
O1 O 0.4523(11) 0.250000 0.625000 0.244(11) Uani 1 2 d S TU P . .
C1 C 0.8110(8) 0.3126(10) 0.659(2) 0.165(6) Uani 1 1 d . U . . .
H1A H 0.838641 0.357221 0.685174 0.198 Uiso 1 1 calc R U . . .
C5 C 0.4860(8) 0.1905(10) 0.594(4) 0.251(7) Uani 1 1 d D U . . .
H5A H 0.471247 0.176654 0.485824 0.301 Uiso 1 1 calc R U . . .
H5B H 0.464681 0.150713 0.662844 0.301 Uiso 1 1 calc R U . . .
C4 C 0.5708(8) 0.1832(8) 0.602(4) 0.234(7) Uani 1 1 d D U . . .
H4A H 0.582445 0.147512 0.688544 0.281 Uiso 1 1 calc R U . . .
H4B H 0.587900 0.158570 0.504558 0.281 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.3744(17) . ?
Mn1 Cl1 2.3745(17) 11 ?
Mn1 Cl1 2.3745(17) 12_545 ?
Mn1 Cl1 2.3745(17) 2_655 ?
N2 C3 1.294(17) . ?
N2 C4 1.411(12) 14_455 ?
N2 C4 1.411(12) . ?
N1 H1 0.8600 . ?
N1 C1 1.283(16) 14_455 ?
N1 C1 1.283(16) . ?
C3 C2 1.364(11) . ?
C3 C2 1.364(11) 14_455 ?
C2 H2 0.9300 . ?
C2 C1 1.299(17) . ?
O1 C5 1.205(18) . ?
O1 C5 1.204(18) 14_455 ?
C1 H1A 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.464(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 Cl1 105.79(6) . 11 ?
Cl1 Mn1 Cl1 105.79(6) . 12_545 ?
Cl1 Mn1 Cl1 117.11(13) 11 12_545 ?
Cl1 Mn1 Cl1 117.11(13) . 2_655 ?
Cl1 Mn1 Cl1 105.79(6) 11 2_655 ?
Cl1 Mn1 Cl1 105.79(6) 12_545 2_655 ?
C3 N2 C4 124.5(8) . 14_455 ?
C3 N2 C4 124.5(8) . . ?
C4 N2 C4 111.1(16) 14_455 . ?
C1 N1 H1 119.9 . . ?
C1 N1 H1 119.9 14_455 . ?
C1 N1 C1 120.3(18) . 14_455 ?
N2 C3 C2 122.9(6) . 14_455 ?
N2 C3 C2 122.9(6) . . ?
C2 C3 C2 114.3(13) . 14_455 ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.4(12) . . ?
C1 C2 H2 119.3 . . ?
C5 O1 C5 122(2) 14_455 . ?
N1 C1 C2 121.3(15) . . ?
N1 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
O1 C5 H5A 106.6 . . ?
O1 C5 H5B 106.6 . . ?
O1 C5 C4 122.8(16) . . ?
H5A C5 H5B 106.6 . . ?
C4 C5 H5A 106.6 . . ?
C4 C5 H5B 106.6 . . ?
N2 C4 C5 120.0(13) . . ?
N2 C4 H4A 107.3 . . ?
N2 C4 H4B 107.3 . . ?
C5 C4 H4A 107.3 . . ?
C5 C4 H4B 107.3 . . ?
H4A C4 H4B 106.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C3 C2 C1 178.9(13) . . . . ?
C3 N2 C4 C5 -175.8(19) . . . . ?
C3 C2 C1 N1 2(3) . . . . ?
C2 C3 C2 C1 -1.1(13) 14_455 . . . ?
O1 C5 C4 N2 -10(4) . . . . ?
C1 N1 C1 C2 -1.1(14) 14_455 . . . ?
C5 O1 C5 C4 5(2) 14_455 . . . ?
C4 N2 C3 C2 4.4(18) . . . 14_455 ?
C4 N2 C3 C2 -175.6(18) . . . . ?
C4 N2 C3 C2 -175.6(18) 14_455 . . 14_455 ?
C4 N2 C3 C2 4.4(18) 14_455 . . . ?
C4 N2 C4 C5 4.2(19) 14_455 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.160
_oxdiff_exptl_absorpt_empirical_full_min 0.442
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44374
2 0.55626

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1TS
_database_code_depnum_ccdc_archive 'CCDC 2499778'
loop_
_audit_author_name
_audit_author_address
Wang
;Qindao University
China
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 Cl4 Mn N4 O2'
_chemical_formula_sum            'C18 H26 Cl4 Mn N4 O2'
_chemical_formula_weight         527.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3414(5)
_cell_length_b                   8.6898(6)
_cell_length_c                   8.9857(6)
_cell_angle_alpha                89.023(5)
_cell_angle_beta                 70.399(6)
_cell_angle_gamma                87.801(5)
_cell_volume                     539.62(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    377.96(17)
_cell_measurement_theta_max      30.4480
_cell_measurement_theta_min      2.3310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             271
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8270
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.856
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      377.96(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  34.00   0.50    0.29    --    3.52 -99.00 120.00  102
  2  ω      3.00  36.00   0.50    0.29    --    3.52 -99.00  90.00   66
  3  ω    -13.00  31.00   0.50    0.29    --    3.52 -99.00  30.00   88
  4  ω    -15.00  11.00   0.50    0.29    --    3.52 -99.00-150.00   52
  5  ω    -17.00  27.00   0.50    0.29    --    3.52 -99.00 -60.00   88
  6  ω    -69.00  25.00   0.50    0.29    --    3.52 -73.00 -25.00  188
  7  ω    -15.00  62.00   0.50    0.29    --    3.52  73.00 103.00  154
  8  ω    -70.00   5.00   0.50    0.29    --   -6.64 -57.00-180.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0045607000
_diffrn_orient_matrix_UB_12      0.0581777000
_diffrn_orient_matrix_UB_13      0.0529317000
_diffrn_orient_matrix_UB_21      0.0369167000
_diffrn_orient_matrix_UB_22      -0.0552065000
_diffrn_orient_matrix_UB_23      0.0425542000
_diffrn_orient_matrix_UB_31      0.0956420000
_diffrn_orient_matrix_UB_32      0.0154963000
_diffrn_orient_matrix_UB_33      -0.0490787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2208
_reflns_number_total             2698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.1094
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+7.7254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3387
_refine_ls_wR_factor_ref         0.3426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C7(H7), C6(H6), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.000000 1.000000 0.0335(5) Uani 1 2 d S . P . .
Cl1 Cl 0.6129(4) 0.2659(3) 1.0249(3) 0.0456(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7476(4) -0.0185(3) 0.7252(3) 0.0443(6) Uani 1 1 d . . . . .
O1 O 0.2633(11) 0.0950(8) 0.9072(9) 0.0487(17) Uani 1 1 d . . . . .
N1 N 0.2300(12) 0.3214(9) 0.6904(9) 0.0414(17) Uani 1 1 d . . . . .
N2 N 0.2348(13) 0.6601(10) 0.3620(11) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.232130 0.730141 0.293963 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2906(15) 0.4031(11) 0.4197(11) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.328146 0.303051 0.384181 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2372(13) 0.4330(10) 0.5820(11) 0.0369(18) Uani 1 1 d . . . . .
C7 C 0.1841(17) 0.6972(12) 0.5163(13) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.144830 0.797974 0.548082 0.062 Uiso 1 1 calc R U . . .
C1 C 0.1460(16) 0.2311(13) 0.9662(12) 0.052(3) Uani 1 1 d . . . . .
H1A H 0.155401 0.258159 1.067624 0.063 Uiso 1 1 calc R U . . .
H1B H 0.011746 0.211513 0.981458 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1901(17) 0.5886(12) 0.6254(13) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.162763 0.617254 0.730102 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2895(16) 0.5140(13) 0.3135(13) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.326307 0.490131 0.206707 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3070(18) 0.1662(11) 0.6383(12) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.447189 0.166369 0.602516 0.059 Uiso 1 1 calc R U . . .
H3B H 0.268609 0.138503 0.549212 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2385(19) 0.0474(13) 0.7655(14) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.102793 0.029799 0.784849 0.066 Uiso 1 1 calc R U . . .
H4B H 0.310543 -0.048904 0.730904 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2116(19) 0.3625(13) 0.8520(11) 0.055(3) Uani 1 1 d . . . . .
H2A H 0.119576 0.448661 0.885817 0.066 Uiso 1 1 calc R U . . .
H2B H 0.335711 0.395212 0.853815 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.523(2) 2_657 ?
Mn1 Cl1 2.523(2) . ?
Mn1 Cl2 2.531(2) 2_657 ?
Mn1 Cl2 2.531(2) . ?
Mn1 O1 2.288(7) . ?
Mn1 O1 2.288(7) 2_657 ?
O1 C1 1.435(12) . ?
O1 C4 1.416(12) . ?
N1 C5 1.352(11) . ?
N1 C3 1.464(12) . ?
N1 C2 1.462(12) . ?
N2 H2 0.8600 . ?
N2 C7 1.350(14) . ?
N2 C8 1.350(14) . ?
C9 H9 0.9300 . ?
C9 C5 1.404(13) . ?
C9 C8 1.347(14) . ?
C5 C6 1.412(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.360(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.503(14) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.496(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 Cl1 180.0 . 2_657 ?
Cl1 Mn1 Cl2 89.17(8) 2_657 2_657 ?
Cl1 Mn1 Cl2 90.83(8) . 2_657 ?
Cl1 Mn1 Cl2 89.17(8) . . ?
Cl1 Mn1 Cl2 90.83(8) 2_657 . ?
Cl2 Mn1 Cl2 180.00(12) . 2_657 ?
O1 Mn1 Cl1 87.6(2) 2_657 . ?
O1 Mn1 Cl1 92.4(2) 2_657 2_657 ?
O1 Mn1 Cl1 87.6(2) . 2_657 ?
O1 Mn1 Cl1 92.4(2) . . ?
O1 Mn1 Cl2 87.4(2) . 2_657 ?
O1 Mn1 Cl2 92.6(2) . . ?
O1 Mn1 Cl2 87.4(2) 2_657 . ?
O1 Mn1 Cl2 92.6(2) 2_657 2_657 ?
O1 Mn1 O1 180.0 2_657 . ?
C1 O1 Mn1 124.2(6) . . ?
C4 O1 Mn1 124.6(7) . . ?
C4 O1 C1 110.1(8) . . ?
C5 N1 C3 119.7(8) . . ?
C5 N1 C2 120.1(8) . . ?
C2 N1 C3 116.7(8) . . ?
C7 N2 H2 119.6 . . ?
C8 N2 H2 119.6 . . ?
C8 N2 C7 120.7(9) . . ?
C5 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C5 122.3(10) . . ?
N1 C5 C9 122.9(9) . . ?
N1 C5 C6 121.8(9) . . ?
C9 C5 C6 115.3(8) . . ?
N2 C7 H7 119.7 . . ?
N2 C7 C6 120.5(10) . . ?
C6 C7 H7 119.7 . . ?
O1 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
O1 C1 C2 110.3(8) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(10) . . ?
C7 C6 H6 119.5 . . ?
N2 C8 H8 120.0 . . ?
C9 C8 N2 120.0(10) . . ?
C9 C8 H8 120.0 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 113.0(9) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
O1 C4 C3 111.1(9) . . ?
O1 C4 H4A 109.4 . . ?
O1 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C2 C1 112.6(10) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 104.4(9) . . . . ?
Mn1 O1 C4 C3 -104.9(9) . . . . ?
O1 C1 C2 N1 50.4(13) . . . . ?
N1 C5 C6 C7 -175.0(10) . . . . ?
N1 C3 C4 O1 -49.3(13) . . . . ?
N2 C7 C6 C5 -4.1(18) . . . . ?
C9 C5 C6 C7 4.7(16) . . . . ?
C5 N1 C3 C4 -163.3(9) . . . . ?
C5 N1 C2 C1 162.6(9) . . . . ?
C5 C9 C8 N2 -0.3(17) . . . . ?
C7 N2 C8 C9 1.2(16) . . . . ?
C1 O1 C4 C3 63.4(12) . . . . ?
C8 N2 C7 C6 1.0(17) . . . . ?
C8 C9 C5 N1 177.1(10) . . . . ?
C8 C9 C5 C6 -2.6(15) . . . . ?
C3 N1 C5 C9 9.3(15) . . . . ?
C3 N1 C5 C6 -171.0(10) . . . . ?
C3 N1 C2 C1 -38.4(14) . . . . ?
C4 O1 C1 C2 -64.0(12) . . . . ?
C2 N1 C5 C9 167.7(10) . . . . ?
C2 N1 C5 C6 -12.7(15) . . . . ?
C2 N1 C3 C4 37.6(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.732
_oxdiff_exptl_absorpt_empirical_full_min 0.617
